1H,2H,3H,4H,5H-thieno[3,2-e][1,4]diazepine

• ChemBase ID: 282153
• Molecular Formular: C7H10N2S
• Molecular Mass: 154.2327
• Monoisotopic Mass: 154.05646933
• SMILES: c12c(ccs1)NCCNC2
• Canonical SMILES: C1CNc2c(CN1)scc2
• InChI: InChI=1S/C7H10N2S/c1-4-10-7-5-8-2-3-9-6(1)7/h1,4,8-9H,2-3,5H2
• InChIKey: XHVSEUAVFGBJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,5H-thieno[3,2-e][1,4]diazepine
• IUPAC Traditional name: 1H,2H,3H,4H,5H-thieno[3,2-e][1,4]diazepine
• Synonyms: 2,3,4,5-tetrahydro-1H-thieno[3,2-e][1,4]diazepine

Database IDs

• MDL Number: MFCD16990806
• PubChem SID: 180667684
• PubChem CID: 50986279

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.31318
• LogD (pH = 7.4): -0.876168
• Log P: 0.7457292
• Molar Refractivity: 44.4207 cm^3
• Polarizability: 16.417803 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.757

Product Information

• Purity: 95%